1-(3,3-dimethylbut-1-ynyl)-4-[8-(3-ethoxypropoxy)octyl]benzene

C25H40O2 — CID 162744345

IUPAC1-(3,3-dimethylbut-1-ynyl)-4-[8-(3-ethoxypropoxy)octyl]benzene
SMILESCCOCCCOCCCCCCCCc1ccc(C#CC(C)(C)C)cc1
InChIInChI=1S/C25H40O2/c1-5-26-21-12-22-27-20-11-9-7-6-8-10-13-23-14-16-24(17-15-23)18-19-25(2,3)4/h14-17H,5-13,20-22H2,1-4H3
InChIKeyARHPESDCRMHYJC-UHFFFAOYSA-N
MW372.59 g/mol
LogP6.41
Rot. Bonds14

About 1-(3,3-dimethylbut-1-ynyl)-4-[8-(3-ethoxypropoxy)octyl]benzene

1-(3,3-dimethylbut-1-ynyl)-4-[8-(3-ethoxypropoxy)octyl]benzene (PubChem CID 162744345) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is 1-(3,3-dimethylbut-1-ynyl)-4-[8-(3-ethoxypropoxy)octyl]benzene.

Molecular Properties

Compound Name1-(3,3-dimethylbut-1-ynyl)-4-[8-(3-ethoxypropoxy)octyl]benzene
PubChem CID162744345
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name1-(3,3-dimethylbut-1-ynyl)-4-[8-(3-ethoxypropoxy)octyl]benzene
SMILESCCOCCCOCCCCCCCCc1ccc(C#CC(C)(C)C)cc1
InChIInChI=1S/C25H40O2/c1-5-26-21-12-22-27-20-11-9-7-6-8-10-13-23-14-16-24(17-15-23)18-19-25(2,3)4/h14-17H,5-13,20-22H2,1-4H3
InChIKeyARHPESDCRMHYJC-UHFFFAOYSA-N
XLogP6.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-4-[11-(2-ethoxyethoxy)undecyl]benzene
CID 162744789
6-ethoxyhexylbenzene
CID 54300935
1-(4-ethoxybutyl)-4-methoxybenzene
CID 54183977
4-[4-[3-(2-ethoxyethoxy)propyl]phenyl]benzonitrile
CID 143637420
trimethyl-[2-[4-[9-(2-propan-2-yloxyethoxy)nonyl]phenyl]ethynyl]silane
CID 170688801
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-methyl-4-[9-[9-(4-methylphenyl)nonoxy]nonyl]benzene
CID 141394605
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
1-tert-butyl-4-[11-(2-propan-2-yloxyethoxy)undecyl]benzene
CID 170689211
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
1-chloro-4-(7-hexoxyheptyl)benzene
CID 54103905
4-(5-propoxypentyl)phenol
CID 175182886

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbut-1-ynyl)-4-[8-(3-ethoxypropoxy)octyl]benzene?
The IUPAC name of 1-(3,3-dimethylbut-1-ynyl)-4-[8-(3-ethoxypropoxy)octyl]benzene (CID 162744345) is 1-(3,3-dimethylbut-1-ynyl)-4-[8-(3-ethoxypropoxy)octyl]benzene.
What is the SMILES notation for 1-(3,3-dimethylbut-1-ynyl)-4-[8-(3-ethoxypropoxy)octyl]benzene?
The canonical SMILES for 1-(3,3-dimethylbut-1-ynyl)-4-[8-(3-ethoxypropoxy)octyl]benzene is CCOCCCOCCCCCCCCc1ccc(C#CC(C)(C)C)cc1.
What is the InChIKey of 1-(3,3-dimethylbut-1-ynyl)-4-[8-(3-ethoxypropoxy)octyl]benzene?
The InChIKey is ARHPESDCRMHYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O2/c1-5-26-21-12-22-27-20-11-9-7-6-8-10-13-23-14-16-24(17-15-23)18-19-25(2,3)4/h14-17H,5-13,20-22H2,1-4H3.
What are the key properties of 1-(3,3-dimethylbut-1-ynyl)-4-[8-(3-ethoxypropoxy)octyl]benzene?
1-(3,3-dimethylbut-1-ynyl)-4-[8-(3-ethoxypropoxy)octyl]benzene has a molecular weight of 372.59 g/mol, XLogP of 6.41, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbut-1-ynyl)-4-[8-(3-ethoxypropoxy)octyl]benzene is sourced from PubChem (CID 162744345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).